From f71bb7180acf83c837e54959e5c2842124e2f96a Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:48:04 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,9}" hochladen --- Butadien/p_{0,9}/orca.nmrspec | 11 +++ Butadien/p_{0,9}/output | 178 ++++++++++++++++++++++++++++++++++ 2 files changed, 189 insertions(+) create mode 100644 Butadien/p_{0,9}/orca.nmrspec create mode 100644 Butadien/p_{0,9}/output diff --git a/Butadien/p_{0,9}/orca.nmrspec b/Butadien/p_{0,9}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,9}/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,9}/output b/Butadien/p_{0,9}/output new file mode 100644 index 0000000..51cb549 --- /dev/null +++ b/Butadien/p_{0,9}/output @@ -0,0 +1,178 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 24 + +Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 64 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 5.97 2.00 + 10 5.90 4.00 + 10 5.94 4.00 + 10 5.87 3.00 + 10 5.95 1.00 + 10 5.92 1.00 + 10 5.85 1.00 + 10 6.00 1.00 + 10 5.99 1.00 + 10 5.84 2.00 + 10 5.77 4.00 + 10 5.81 4.00 + 10 5.74 1.00 + 10 5.82 2.00 + 10 5.79 1.00 + 10 5.73 1.00 + 11 2.07 8.00 + 11 2.00 5.00 + 11 2.30 7.00 + 11 2.24 8.00 + 11 1.93 5.00 + 11 2.16 7.00 + 11 2.05 5.00 + 11 1.98 7.00 + 11 2.28 6.00 + 11 2.21 9.00 + 11 1.96 6.00 + 11 1.90 4.00 + 11 2.19 4.00 + 11 2.13 7.00 + 11 2.03 5.00 + 11 2.26 6.00 + 11 1.95 1.00 + 11 1.88 2.00 + 11 2.18 2.00 + 11 2.12 6.00 + 11 1.85 3.00 + 11 2.10 2.00 + 11 2.34 6.00 + 12 2.51 6.00 + 12 2.48 7.00 + 12 2.37 5.00 + 12 2.44 7.00 + 12 2.41 7.00 + 12 2.56 6.00 + 13 1.57 5.00 + 13 1.49 2.00 + 13 1.43 2.00 + 13 1.35 2.00 + 13 1.72 3.00 + 13 1.64 4.00 + 13 1.59 3.00 + 13 1.51 1.00 + 13 1.41 1.00 + 13 1.34 1.00 + 13 1.27 1.00 + 13 1.19 1.00 + 14 1.68 3.00 + 14 1.65 2.00 + 14 1.61 3.00 + 14 1.82 4.00 + 14 1.80 4.00 + 14 1.78 3.00 + 14 1.76 3.00 + 14 1.74 2.00 + 14 1.55 1.00 + 14 1.53 1.00 + 14 1.70 2.00 + 16 5.67 4.00 + 16 5.59 2.00 + 16 5.46 2.00 + 16 5.53 5.00 + 16 5.32 1.00 + 17 5.05 2.00 + 17 4.84 2.00 + 17 5.00 2.00 + 17 4.79 2.00 + 18 5.08 1.00 + 18 4.95 1.00 + 18 5.04 1.00 + 18 4.90 1.00 + 19 2.74 3.00 + 19 2.77 1.00 + 19 2.69 2.00 + 19 2.67 2.00 + 19 2.71 3.00 + 19 2.63 5.00 + 19 2.66 3.00 + 19 2.57 4.00 + 19 2.61 3.00 + 19 2.59 4.00 + 19 2.54 4.00 + 19 2.64 1.00 + 19 2.52 2.00 + 19 2.47 2.00 + 19 2.49 1.00 + 19 2.39 2.00 + 19 2.42 1.00 + 20 5.65 3.00 + 20 5.44 1.00 + 20 5.30 2.00 + 20 5.39 1.00 + 20 5.17 1.00 + 22 5.11 1.00 + 22 4.98 1.00 + 22 5.06 1.00 + 22 4.93 1.00 + 23 5.52 2.00 + 23 5.68 2.00 + 23 5.56 2.00 + 23 5.71 1.00 + 23 5.62 1.00 + 23 5.49 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 135.24 1.00 + 1 31.15 1.00 + 2 34.06 1.00 + 3 52.33 1.00 + 4 151.22 1.00 + 5 118.67 1.00 + 6 54.94 1.00 + 7 150.28 1.00 + 8 119.75 1.00 + 9 138.06 1.00 + +----------------------------------------------------- +Total time ... 0.021 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.006 sec (= 0.000 min) +------------------------------------------------------------------------------ +